mbuild
A hierarchical, component based molecule builder.
A hierarchical, component based molecule builder.
To install this package, run one of the following:
With just a few lines of mBuild code, you can assemble reusable components into complex molecular systems for molecular dynamics simulations. mBuild is designed to minimize or even eliminate the need to explicitly translate and orient components when building systems: you simply tell it to connect two pieces! mBuild also keeps track of the system's topology so you don't have to worry about manually defining bonds when constructing chemically bonded structures from smaller components.
Summary
A hierarchical, component based molecule builder.
Last Updated
Nov 12, 2025 at 13:54
License
MIT
Total Downloads
214.5K
Supported Platforms
GitHub Repository
https://github.com/mosdef-hub/mbuildDocumentation
https://mbuild.mosdef.org/